2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone

C19H26N3O2S+ — CID 69038480

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)[N+]1(C2CCNCC2)CCCCC1
InChIInChI=1S/C19H26N3O2S/c23-18(14-25-19-21-16-6-2-3-7-17(16)24-19)22(12-4-1-5-13-22)15-8-10-20-11-9-15/h2-3,6-7,15,20H,1,4-5,8-14H2/q+1
InChIKeyRVODKJNMDQYQQH-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.20
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone (PubChem CID 69038480) has the molecular formula C19H26N3O2S+ and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone
PubChem CID69038480
Molecular FormulaC19H26N3O2S+
Molecular Weight360.50 g/mol
Exact Mass360.17
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)[N+]1(C2CCNCC2)CCCCC1
InChIInChI=1S/C19H26N3O2S/c23-18(14-25-19-21-16-6-2-3-7-17(16)24-19)22(12-4-1-5-13-22)15-8-10-20-11-9-15/h2-3,6-7,15,20H,1,4-5,8-14H2/q+1
InChIKeyRVODKJNMDQYQQH-UHFFFAOYSA-N
XLogP3.20
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 99873258
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-1-cyclohexylethylideneamino]acetamide
CID 94844741
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-[(1R)-cyclopent-2-en-1-yl]acetohydrazide
CID 9326033
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 142676359

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone (CID 69038480) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone is O=C(CSc1nc2ccccc2o1)[N+]1(C2CCNCC2)CCCCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is RVODKJNMDQYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3O2S/c23-18(14-25-19-21-16-6-2-3-7-17(16)24-19)22(12-4-1-5-13-22)15-8-10-20-11-9-15/h2-3,6-7,15,20H,1,4-5,8-14H2/q+1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 360.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 69038480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).